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Cleaning

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This commit is contained in:
Anthony Scemama 2018-10-30 17:35:37 +01:00
parent e2ea95bd04
commit fb99b890b1
1 changed files with 0 additions and 11 deletions
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src/FCI/FCI.irp.f
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@ -2,7 +2,6 @@ program fci_zmq
implicit none implicit none
integer :: i,j,k integer :: i,j,k
double precision, allocatable :: pt2(:), variance(:), norm(:) double precision, allocatable :: pt2(:), variance(:), norm(:)
integer :: degree
integer :: n_det_before, to_select integer :: n_det_before, to_select
double precision :: threshold_davidson_in double precision :: threshold_davidson_in
@ -11,7 +10,6 @@ program fci_zmq
double precision :: hf_energy_ref double precision :: hf_energy_ref
logical :: has logical :: has
double precision :: relative_error double precision :: relative_error
integer :: N_states_p
relative_error=PT2_relative_error relative_error=PT2_relative_error
@ -41,12 +39,10 @@ program fci_zmq
soft_touch N_det psi_det psi_coef soft_touch N_det psi_det psi_coef
call diagonalize_CI call diagonalize_CI
call save_wavefunction call save_wavefunction
N_states_p = min(N_det,N_states)
endif endif
n_det_before = 0 n_det_before = 0
character*(8) :: pt2_string
double precision :: correlation_energy_ratio double precision :: correlation_energy_ratio
double precision :: threshold_selectors_save, threshold_generators_save double precision :: threshold_selectors_save, threshold_generators_save
threshold_selectors_save = threshold_selectors threshold_selectors_save = threshold_selectors
@ -54,11 +50,6 @@ program fci_zmq
double precision :: error(N_states) double precision :: error(N_states)
correlation_energy_ratio = 0.d0 correlation_energy_ratio = 0.d0
if (do_pt2) then
pt2_string = ' '
else
pt2_string = '(approx)'
endif
if (.True.) then ! Avoid pre-calculation of CI_energy if (.True.) then ! Avoid pre-calculation of CI_energy
do while ( & do while ( &
@ -87,8 +78,6 @@ program fci_zmq
(CI_energy(1) + pt2(1) - hf_energy_ref) (CI_energy(1) + pt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio) correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
N_states_p = min(N_det,N_states)
call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2) call ezfio_set_fci_energy_pt2(CI_energy(1:N_states)+pt2)
call write_double(6,correlation_energy_ratio, 'Correlation ratio') call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(CI_energy(1:N_states),pt2,error,variance,norm) call print_summary(CI_energy(1:N_states),pt2,error,variance,norm)